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- ChemComp-01S: N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 01S
NameName: N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 2-(N-Hydroxycarboxamido)-4-methylpentanoyl-alanyl-glycinamide (PubChem)
  • Glycinamide, N-(2-((hydroxyamino)carbonyl)-4-methyl-1-oxopentyl)-L-alanyl- (PubChem)
  • Glycinamide, N-[2-[(hydroxyamino)carbonyl]-4-methyl-1-oxopentyl]-L-alanyl- (SciFinder)
  • HC-MP-Ala-glynh2 (PubChem)
  • N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem)
  • N-[1-(Carbamoylmethyl-carbamoyl)-ethyl]-N'-hydroxy-2-isobutyl-malonamide (ChEBI)
  • Zincov (PubChem, SciFinder)
Annotation
  • Function: substrate-like binding malonic acid inhibitor of MATRIX METALLO PROTEINASE-8, EC: 3.4.24.34EC: substrate-like binding malonic acid inhibitor of MATRIX METALLO PROTEINASE-8, EC: 3.4.24.34 / Info source: PubMed: 7737183
  • Mechanism of action: hydroxamate group interacts with the catalytic zinc in a favourable bidentate manner / Info source: PubMed: 7737183
External info
FamilyZincov

N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

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Chemical information

Composition
Formula: C12H22N4O5 / Number of atoms: 43 / Formula weight: 302.327 / Formal charge: 0
Others

1jaq

HMI

ALA

GLY

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: 01S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1JAQ / Model coordinates details: not provided / Subcomponent: HMI, ALA, GLY, NH2
History
Create componentDec 12, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O

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SMILES CANONICAL

CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O

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InChI

InChI 1.03InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1

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InChIKey

InChI 1.03FGSNBBSHVNLDMX-YUMQZZPRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
OpenEye OEToolkits 1.6.1(2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

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PDB entries

Showing all 1 items

PDB-1jaq:
COMPLEX OF 1-HYDROXYLAMINE-2-ISOBUTYLMALONYL-ALA-GLY-NH2 WITH THE CATALYTIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)

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